Commit c8378576 authored by Franz Knuth's avatar Franz Knuth
Browse files

common: added atom and species projected dos

parent 25ad98e6
...@@ -109,6 +109,47 @@ ...@@ -109,6 +109,47 @@
"configuration_core" "configuration_core"
], ],
"units": "m" "units": "m"
}, {
"description": "Atom projected density of states (DOS) energies",
"dtypeStr": "f",
"name": "atom_projected_dos_energies",
"shape": [
"n_atom_projected_dos_values"
],
"superNames": [
"section_atom_projected_dos"
],
"units": "J"
}, {
"description": "Tuples of l and m values for which atom_projected_dos_values_lm are given. The integer numbers for m have a different meaning depending on atom_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
"dtypeStr": "i",
"name": "atom_projected_dos_lm",
"shape": [
"number_of_lm_atom_projected_dos",
2
],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "String describing what the integer numbers of m in atom_projected_dos_lm mean as described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
"dtypeStr": "C",
"name": "atom_projected_dos_m_kind",
"shape": [],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "Atom projected density of states (DOS) values, summed up over all l",
"dtypeStr": "f",
"name": "atom_projected_dos_values_total",
"shape": [
"max_spin_channel",
"n_atom_projected_dos_values"
],
"superNames": [
"section_atom_projected_dos"
]
}, { }, {
"description": "mapping atom to molecules: molecule number, atom in molecule number.", "description": "mapping atom to molecules: molecule number, atom in molecule number.",
"dtypeStr": "i", "dtypeStr": "i",
...@@ -170,7 +211,7 @@ ...@@ -170,7 +211,7 @@
"dtypeStr": "i", "dtypeStr": "i",
"name": "atomic_multipole_lm", "name": "atomic_multipole_lm",
"shape": [ "shape": [
"number_of_atomic_multipoles", "number_of_lm_atomic_multipoles",
2 2
], ],
"superNames": [ "superNames": [
...@@ -189,7 +230,7 @@ ...@@ -189,7 +230,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "atomic_multipole_value", "name": "atomic_multipole_value",
"shape": [ "shape": [
"number_of_atomic_multipoles", "number_of_lm_atomic_multipoles",
"number_of_atoms" "number_of_atoms"
], ],
"superNames": [ "superNames": [
...@@ -1618,6 +1659,24 @@ ...@@ -1618,6 +1659,24 @@
"superNames": [ "superNames": [
"section_molecule_type" "section_molecule_type"
] ]
}, {
"description": "number of energy values for the atom projected density of states (DOS)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "n_atom_projected_dos_values",
"shape": [],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "number of energy values for the density of states (DOS)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "n_dos_values",
"shape": [],
"superNames": [
"section_dos"
]
}, { }, {
"description": "number of k points in each segment", "description": "number of k points in each segment",
"dtypeStr": "i", "dtypeStr": "i",
...@@ -1628,13 +1687,13 @@ ...@@ -1628,13 +1687,13 @@
"section_k_band" "section_k_band"
] ]
}, { }, {
"description": "number of lm combinations for which atomic multipoles are given", "description": "number of energy values for the species projected density of states (DOS)",
"dtypeStr": "i", "dtypeStr": "i",
"kindStr": "type_dimension", "kindStr": "type_dimension",
"name": "number_of_atomic_multipoles", "name": "n_species_projected_dos_values",
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_atomic_multipoles" "section_species_projected_dos"
] ]
}, { }, {
"description": "Number of atoms in this molecule.", "description": "Number of atoms in this molecule.",
...@@ -1780,6 +1839,33 @@ ...@@ -1780,6 +1839,33 @@
"superNames": [ "superNames": [
"section_basis_set_atom_centered" "section_basis_set_atom_centered"
] ]
}, {
"description": "number of lm combinations for which atom projected density of states (DOS) are given",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_lm_atom_projected_dos",
"shape": [],
"superNames": [
"section_atom_projected_dos"
]
}, {
"description": "number of lm combinations for which atomic multipoles are given",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_lm_atomic_multipoles",
"shape": [],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "number of lm combinations for which species projected density of states (DOS) are given",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_lm_species_projected_dos",
"shape": [],
"superNames": [
"section_species_projected_dos"
]
}, { }, {
"description": "Number of constraints of this type", "description": "Number of constraints of this type",
"dtypeStr": "i", "dtypeStr": "i",
...@@ -2035,6 +2121,14 @@ ...@@ -2035,6 +2121,14 @@
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
}, {
"description": "Section collecting the information on a atom projected density of states (DOS) evaluation",
"kindStr": "type_section",
"name": "section_atom_projected_dos",
"repeats": true,
"superNames": [
"section_single_configuration_calculation"
]
}, { }, {
"description": "Describes a type of atom in the system.", "description": "Describes a type of atom in the system.",
"kindStr": "type_section", "kindStr": "type_section",
...@@ -2233,6 +2327,14 @@ ...@@ -2233,6 +2327,14 @@
"superNames": [ "superNames": [
"section_run" "section_run"
] ]
}, {
"description": "Section collecting the information on a species projected density of states (DOS) evaluation",
"kindStr": "type_section",
"name": "section_species_projected_dos",
"repeats": true,
"superNames": [
"section_single_configuration_calculation"
]
}, { }, {
"description": "Section to keep alternative values to stress_tensor that have been calculated", "description": "Section to keep alternative values to stress_tensor that have been calculated",
"kindStr": "type_section", "kindStr": "type_section",
...@@ -2501,6 +2603,59 @@ ...@@ -2501,6 +2603,59 @@
"superNames": [ "superNames": [
"section_system_description" "section_system_description"
] ]
}, {
"description": "Species projected density of states (DOS) energies",
"dtypeStr": "f",
"name": "species_projected_dos_energies",
"shape": [
"n_species_projected_dos_values"
],
"superNames": [
"section_species_projected_dos"
],
"units": "J"
}, {
"description": "Tuples of l and m values for which species_projected_dos_values_lm are given. The integer numbers for m have a different meaning depending on species_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
"dtypeStr": "i",
"name": "species_projected_dos_lm",
"shape": [
"number_of_lm_species_projected_dos",
2
],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "String describing what the integer numbers of m in species_projected_dos_lm mean as described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
"dtypeStr": "C",
"name": "species_projected_dos_m_kind",
"shape": [],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "Species projected density of states (DOS) values, divided into contributions from lm",
"dtypeStr": "f",
"name": "species_projected_dos_values_lm",
"shape": [
"max_spin_channel",
"number_of_lm_species_projected_dos",
"n_species_projected_dos_values"
],
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "Species projected density of states (DOS) values, summed up over all l",
"dtypeStr": "f",
"name": "species_projected_dos_values_total",
"shape": [
"max_spin_channel",
"n_species_projected_dos_values"
],
"superNames": [
"section_species_projected_dos"
]
}, { }, {
"description": "Value of the total spin moment operator $S^2$ during the scf iterations of XC_method. Can be used to calculate the spin contamination in spin unrestricted calculations.", "description": "Value of the total spin moment operator $S^2$ during the scf iterations of XC_method. Can be used to calculate the spin contamination in spin unrestricted calculations.",
"dtypeStr": "f", "dtypeStr": "f",
......
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